CHEMDIV-ZINC04669407

MMsINC code: MMs00940811

• Type: Neutral
• Formula: C₂₀H₃₄N₄O₃S
• SMILES: S(=O)(=O)(N(CC(C)C)CC(C)C)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1/C20H34N4O3S/c1-16(2)14-24(15-17(3)4)28(26,27)23-10-7-19(8-11-23)20(25)22-13-18-6-5-9-21-12-18/h5-6,9,12,16-17,19H,7-8,10-11,13-15H2,1-4H3,(H,22,25)

Potential Energy
Epot(MMFF94)=19.2621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.583 g/mol
• logS: -1.70014
• SlogP: 2.535
• Reactive groups: 0

Topological Properties

• Globularity: 0.116721
• Sterimol/B1: 3.43823
• Sterimol/B2: 4.41736
• Sterimol/B3: 5.02131
• Sterimol/B4: 7.13456
• Sterimol/L: 18.4209

Surface and Volume Properties

• Accessible surface: 675.812
• Positive charged surface: 489.979
• Negative charged surface: 185.832
• Volume: 404.125
• Hydrophobic surface: 508.411
• Hydrophilic surface: 167.401

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1